#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000425.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000425
loop_
_publ_author_name
'Stoumpos, Constantinos C.'
'Stamatatos, Theocharis C.'
'Sartzi, Harikleia'
'Roubeau, Olivier'
'Tasiopoulos, Anastasios J.'
'Nastopoulos, Vassilios'
'Teat, Simon J.'
'Christou, George'
'Perlepes, Spyros P.'
_publ_section_title
;
 Employment of methyl 2-pyridyl ketone oxime in manganese
 non-carboxylate chemistry: MnII2MnIV and MnII2MnIII6 complexes
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1039/b813828a
_journal_year                    2009
_chemical_formula_moiety         'C71 H74 Mn8 N20 O15, 2(C H4 O), 4(Cl O4)'
_chemical_formula_sum            'C73 H82 Cl4 Mn8 N20 O33'
_chemical_formula_weight         2348.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2249(4)
_cell_length_b                   26.6739(7)
_cell_length_c                   23.3275(5)
_cell_measurement_reflns_used    15920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2433
_cell_measurement_theta_min      3.0785
_cell_volume                     9051.9(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31734
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4764
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                6284
_reflns_number_total             8792
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b813828a.txt
_cod_data_source_block           cs234c
_cod_database_code               7000425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.71251(3) 0.027117(15) 0.758245(19) 0.02222(11) Uani 1 1 d . A .
Mn2 Mn 0.52806(3) 0.008457(15) 0.813411(18) 0.02176(11) Uani 1 1 d . . .
Mn3 Mn 0.59204(3) 0.139238(16) 0.72917(2) 0.02577(11) Uani 1 1 d . . .
Mn4 Mn 0.67511(3) 0.096974(15) 0.63143(2) 0.02646(11) Uani 1 1 d . . .
N1 N 0.77298(15) -0.05331(9) 0.76615(10) 0.0282(5) Uani 1 1 d . . .
N2 N 0.76595(15) 0.01087(8) 0.68022(10) 0.0251(5) Uani 1 1 d . . .
N3 N 0.84608(15) 0.05719(9) 0.81453(11) 0.0287(6) Uani 1 1 d . . .
N4 N 0.71852(15) 0.02122(8) 0.85608(10) 0.0245(5) Uani 1 1 d . A .
N5 N 0.71201(16) 0.17909(8) 0.79370(11) 0.0309(6) Uani 1 1 d . . .
N6 N 0.60235(15) 0.11073(8) 0.81189(11) 0.0260(5) Uani 1 1 d . A .
N7 N 0.68851(16) 0.11911(9) 0.55014(11) 0.0308(6) Uani 1 1 d . . .
N8 N 0.60735(16) 0.16172(9) 0.61740(11) 0.0306(6) Uani 1 1 d . . .
N10 N 0.46092(15) 0.01137(9) 0.88115(10) 0.0259(5) Uani 1 1 d . . .
C1 C 0.7671(2) -0.08780(12) 0.80628(15) 0.0418(8) Uani 1 1 d . . .
H1 H 0.7411 -0.0785 0.8361 0.050 Uiso 1 1 calc R . .
C2 C 0.7975(3) -0.13624(14) 0.80605(19) 0.0651(12) Uani 1 1 d . . .
H2 H 0.7908 -0.1594 0.8343 0.078 Uiso 1 1 calc R . .
C3 C 0.8382(3) -0.14966(15) 0.76291(19) 0.0750(14) Uani 1 1 d U . .
H3 H 0.8595 -0.1822 0.7617 0.090 Uiso 1 1 calc R . .
C4 C 0.8471(3) -0.11469(13) 0.72150(17) 0.0544(10) Uani 1 1 d . . .
H4 H 0.8751 -0.1231 0.6924 0.065 Uiso 1 1 calc R . .
C5 C 0.81337(19) -0.06655(11) 0.72420(13) 0.0313(7) Uani 1 1 d . . .
C6 C 0.81692(19) -0.02776(10) 0.67949(13) 0.0274(6) Uani 1 1 d . . .
C7 C 0.8731(2) -0.03434(12) 0.63759(15) 0.0410(8) Uani 1 1 d . . .
H7A H 0.8772 -0.0030 0.6183 0.061 Uiso 1 1 calc R . .
H7B H 0.8448 -0.0589 0.6078 0.061 Uiso 1 1 calc R . .
H7C H 0.9337 -0.0454 0.6596 0.061 Uiso 1 1 calc R . .
C8 C 0.9050(2) 0.08241(11) 0.79255(15) 0.0354(7) Uani 1 1 d . . .
H8 H 0.8885 0.0891 0.7516 0.042 Uiso 1 1 calc R . .
C9 C 0.9892(2) 0.09876(12) 0.82827(16) 0.0405(8) Uani 1 1 d . . .
H9 H 1.0282 0.1168 0.8118 0.049 Uiso 1 1 calc R . .
C10 C 1.0147(2) 0.08818(12) 0.88810(16) 0.0401(8) Uani 1 1 d . . .
H10 H 1.0718 0.0984 0.9127 0.048 Uiso 1 1 calc R . .
C11 C 0.95456(18) 0.06185(11) 0.91219(14) 0.0328(7) Uani 1 1 d . . .
H11 H 0.9708 0.0539 0.9528 0.039 Uiso 1 1 calc R . .
C12 C 0.86966(18) 0.04781(10) 0.87361(13) 0.0267(6) Uani 1 1 d . . .
C13 C 0.79724(18) 0.02536(10) 0.89646(13) 0.0264(6) Uani 1 1 d . . .
C14 C 0.8155(2) 0.01212(13) 0.96065(13) 0.0382(8) Uani 1 1 d . . .
H14A H 0.8578 -0.0155 0.9703 0.057 Uiso 1 1 calc R . .
H14B H 0.7590 0.0028 0.9681 0.057 Uiso 1 1 calc R . .
H14C H 0.8417 0.0405 0.9851 0.057 Uiso 1 1 calc R . .
C15 C 0.7766(2) 0.20603(11) 0.77907(15) 0.0361(8) Uani 1 1 d . . .
H15 H 0.7634 0.2196 0.7408 0.043 Uiso 1 1 calc R . .
C16 C 0.8631(2) 0.21421(12) 0.81976(17) 0.0446(9) Uani 1 1 d . . .
H16 H 0.9074 0.2323 0.8084 0.054 Uiso 1 1 calc R . .
C17 C 0.8817(2) 0.19544(12) 0.87631(17) 0.0451(9) Uani 1 1 d . . .
H17 H 0.9390 0.2007 0.9040 0.054 Uiso 1 1 calc R . .
C18 C 0.8151(2) 0.16844(11) 0.89256(16) 0.0391(8) Uani 1 1 d . . .
H18 H 0.8263 0.1561 0.9313 0.047 Uiso 1 1 calc R . .
C19 C 0.73148(19) 0.16030(11) 0.84986(14) 0.0315(7) Uani 1 1 d . . .
C20 C 0.65763(19) 0.12902(10) 0.86057(14) 0.0301(7) Uani 1 1 d . . .
C21 C 0.6478(2) 0.12126(12) 0.92124(14) 0.0368(7) Uani 1 1 d . . .
H21A H 0.6950 0.0989 0.9435 0.055 Uiso 1 1 calc R . .
H21B H 0.5886 0.1070 0.9178 0.055 Uiso 1 1 calc R . .
H21C H 0.6535 0.1529 0.9417 0.055 Uiso 1 1 calc R . .
C22 C 0.7396(2) 0.09659(12) 0.52074(14) 0.0364(7) Uani 1 1 d . . .
H22 H 0.7632 0.0649 0.5332 0.044 Uiso 1 1 calc R . .
C23 C 0.7594(2) 0.11846(13) 0.47191(15) 0.0442(8) Uani 1 1 d . . .
H23 H 0.7956 0.1019 0.4520 0.053 Uiso 1 1 calc R . .
C24 C 0.7240(2) 0.16505(13) 0.45387(15) 0.0491(9) Uani 1 1 d . . .
H24 H 0.7373 0.1810 0.4220 0.059 Uiso 1 1 calc R . .
C25 C 0.6686(2) 0.18821(13) 0.48320(15) 0.0438(8) Uani 1 1 d . . .
H25 H 0.6428 0.2194 0.4704 0.053 Uiso 1 1 calc R . .
C26 C 0.6521(2) 0.16487(11) 0.53140(14) 0.0344(7) Uani 1 1 d . . .
C27 C 0.6009(2) 0.18766(11) 0.56937(14) 0.0347(7) Uani 1 1 d . . .
C28 C 0.5518(2) 0.23642(13) 0.55583(16) 0.0505(9) Uani 1 1 d . . .
H28A H 0.5060 0.2345 0.5175 0.076 Uiso 1 1 calc R . .
H28B H 0.5950 0.2625 0.5550 0.076 Uiso 1 1 calc R . .
H28C H 0.5229 0.2438 0.5862 0.076 Uiso 1 1 calc R . .
N9 N 0.51481(16) -0.06879(10) 0.83758(12) 0.0402(6) Uani 1 1 d DU . .
C33 C 0.4664(2) -0.07591(11) 0.87660(15) 0.0394(8) Uani 1 1 d DU A .
C29A C 0.5373(6) -0.1161(3) 0.8228(4) 0.0348(19) Uani 0.50 1 d PDU A 1
H29A H 0.5758 -0.1170 0.7984 0.042 Uiso 0.50 1 calc PR A 1
C30A C 0.5109(10) -0.1629(3) 0.8390(5) 0.049(3) Uani 0.50 1 d PDU A 1
H30A H 0.5307 -0.1922 0.8251 0.058 Uiso 0.50 1 calc PR A 1
C31A C 0.4544(7) -0.1648(4) 0.8762(4) 0.059(2) Uani 0.50 1 d PDU A 1
H31A H 0.4340 -0.1952 0.8871 0.071 Uiso 0.50 1 calc PR A 1
C32A C 0.4296(11) -0.1193(3) 0.8966(8) 0.055(3) Uani 0.50 1 d PDU A 1
H32A H 0.3918 -0.1175 0.9214 0.066 Uiso 0.50 1 calc PR A 1
C29B C 0.5567(6) -0.1004(3) 0.8080(4) 0.0306(18) Uani 0.50 1 d PDU A 2
H29B H 0.5879 -0.0898 0.7814 0.037 Uiso 0.50 1 calc PR A 2
C30B C 0.5473(5) -0.1504(3) 0.8221(3) 0.0374(18) Uani 0.50 1 d PDU A 2
H30B H 0.5741 -0.1753 0.8050 0.045 Uiso 0.50 1 calc PR A 2
C31B C 0.4977(8) -0.1636(4) 0.8619(5) 0.037(2) Uani 0.50 1 d PDU A 2
H31B H 0.4911 -0.1972 0.8704 0.045 Uiso 0.50 1 calc PR A 2
C32B C 0.4587(9) -0.1269(2) 0.8886(7) 0.040(2) Uani 0.50 1 d PDU A 2
H32B H 0.4266 -0.1364 0.9151 0.048 Uiso 0.50 1 calc PR A 2
C34 C 0.43949(18) -0.03017(11) 0.90257(13) 0.0286(6) Uani 1 1 d . . .
C35 C 0.3947(2) -0.03255(14) 0.95106(15) 0.0457(9) Uani 1 1 d . A .
H35A H 0.3417 -0.0540 0.9388 0.069 Uiso 1 1 calc R . .
H35B H 0.3760 0.0005 0.9588 0.069 Uiso 1 1 calc R . .
H35C H 0.4373 -0.0457 0.9868 0.069 Uiso 1 1 calc R . .
O1 O 0.76540(13) 0.04711(7) 0.63838(9) 0.0296(5) Uani 1 1 d . . .
O2 O 0.64632(12) 0.00458(7) 0.87438(8) 0.0270(4) Uani 1 1 d . . .
O3 O 0.52493(12) 0.08574(7) 0.81565(9) 0.0280(4) Uani 1 1 d . . .
O4 O 0.56884(13) 0.17992(7) 0.65857(9) 0.0342(5) Uani 1 1 d . . .
O5 O 0.55618(12) 0.05460(7) 0.59438(8) 0.0290(4) Uani 1 1 d . . .
O6 O 0.67208(12) 0.09499(6) 0.70976(8) 0.0251(4) Uani 1 1 d . . .
O7 O 0.57994(11) 0.00417(7) 0.75032(8) 0.0236(4) Uani 1 1 d . . .
O8 O 0.5000 0.17985(9) 0.7500 0.0312(7) Uani 1 2 d S . .
C36 C 0.5000 0.23316(15) 0.7500 0.0458(13) Uani 1 2 d S . .
H36A H 0.5589 0.2452 0.7488 0.069 Uiso 0.50 1 calc PR . .
H36B H 0.4879 0.2452 0.7857 0.069 Uiso 0.50 1 calc PR . .
H36C H 0.4532 0.2452 0.7154 0.069 Uiso 0.50 1 calc PR . .
O9 O 0.7479(3) 0.15516(19) 1.0721(2) 0.1257(14) Uani 1 1 d DU . .
H9M H 0.798(3) 0.147(2) 1.059(3) 0.189 Uiso 1 1 d D . .
C37 C 0.7687(5) 0.2053(2) 1.0846(3) 0.135(2) Uani 1 1 d U . .
H37A H 0.7129 0.2246 1.0739 0.203 Uiso 1 1 calc R . .
H37B H 0.8080 0.2169 1.0619 0.203 Uiso 1 1 calc R . .
H37C H 0.7994 0.2093 1.1266 0.203 Uiso 1 1 calc R . .
Cl1 Cl 0.84803(5) 0.20825(3) 0.64466(4) 0.03729(19) Uani 1 1 d . . .
O10 O 0.81925(14) 0.15995(7) 0.66121(10) 0.0369(5) Uani 1 1 d . . .
O11 O 0.92394(14) 0.22558(9) 0.69283(11) 0.0505(6) Uani 1 1 d . . .
O12 O 0.77243(14) 0.24306(8) 0.63474(10) 0.0444(6) Uani 1 1 d . . .
O13 O 0.87514(16) 0.20295(10) 0.59127(11) 0.0559(7) Uani 1 1 d . . .
Cl2 Cl 0.98306(7) 0.12494(4) 1.06056(5) 0.0617(3) Uani 1 1 d DU . .
O14 O 0.88611(19) 0.11884(10) 1.02862(12) 0.0657(7) Uani 1 1 d D . .
O15 O 1.02449(18) 0.07626(10) 1.07127(13) 0.0668(8) Uani 1 1 d D . .
O16 O 0.9894(2) 0.15051(12) 1.11548(13) 0.0791(9) Uani 1 1 d DU . .
O17 O 1.0226(2) 0.15352(12) 1.02291(16) 0.0954(11) Uani 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mn1 O6 94.75(7) . . ?
O7 Mn1 N3 149.42(8) . . ?
O6 Mn1 N3 94.46(8) . . ?
O7 Mn1 N2 116.67(8) . . ?
O6 Mn1 N2 81.40(7) . . ?
N3 Mn1 N2 93.52(8) . . ?
O7 Mn1 N4 79.47(8) . . ?
O6 Mn1 N4 120.99(8) . . ?
N3 Mn1 N4 70.80(8) . . ?
N2 Mn1 N4 152.65(8) . . ?
O7 Mn1 N1 95.02(7) . . ?
O6 Mn1 N1 151.04(8) . . ?
N3 Mn1 N1 90.82(8) . . ?
N2 Mn1 N1 69.85(8) . . ?
N4 Mn1 N1 87.62(8) . . ?
O7 Mn2 O7 81.18(8) 2_656 . ?
O7 Mn2 O2 171.67(8) 2_656 . ?
O7 Mn2 O2 93.30(8) . . ?
O7 Mn2 O3 93.43(8) 2_656 . ?
O7 Mn2 O3 95.70(8) . . ?
O2 Mn2 O3 93.33(8) . . ?
O7 Mn2 N10 95.20(8) 2_656 . ?
O7 Mn2 N10 176.18(8) . . ?
O2 Mn2 N10 90.16(8) . . ?
O3 Mn2 N10 85.68(8) . . ?
O7 Mn2 N9 91.22(9) 2_656 . ?
O7 Mn2 N9 103.94(9) . . ?
O2 Mn2 N9 84.02(8) . . ?
O3 Mn2 N9 160.29(9) . . ?
N10 Mn2 N9 74.81(10) . . ?
O7 Mn2 Mn2 40.82(5) 2_656 2_656 ?
O7 Mn2 Mn2 40.79(5) . 2_656 ?
O2 Mn2 Mn2 134.09(6) . 2_656 ?
O3 Mn2 Mn2 91.40(5) . 2_656 ?
N10 Mn2 Mn2 135.74(6) . 2_656 ?
N9 Mn2 Mn2 104.50(7) . 2_656 ?
O6 Mn3 O4 96.83(8) . . ?
O6 Mn3 O8 174.09(8) . . ?
O4 Mn3 O8 86.31(7) . . ?
O6 Mn3 N6 96.99(8) . . ?
O4 Mn3 N6 165.69(9) . . ?
O8 Mn3 N6 80.26(7) . . ?
O6 Mn3 N5 90.11(8) . . ?
O4 Mn3 N5 102.35(9) . . ?
O8 Mn3 N5 94.12(7) . . ?
N6 Mn3 N5 73.94(9) . . ?
O6 Mn3 O3 88.30(7) . 2_656 ?
O4 Mn3 O3 92.25(8) . 2_656 ?
O8 Mn3 O3 86.57(7) . 2_656 ?
N6 Mn3 O3 91.84(8) . 2_656 ?
N5 Mn3 O3 165.40(8) . 2_656 ?
O6 Mn3 Mn4 32.02(6) . . ?
O4 Mn3 Mn4 65.73(6) . . ?
O8 Mn3 Mn4 149.36(3) . . ?
N6 Mn3 Mn4 128.45(6) . . ?
N5 Mn3 Mn4 103.54(6) . . ?
O3 Mn3 Mn4 82.49(5) 2_656 . ?
O6 Mn3 Mn3 140.25(5) . 2_656 ?
O4 Mn3 Mn3 107.62(6) . 2_656 ?
O8 Mn3 Mn3 33.88(6) . 2_656 ?
N6 Mn3 Mn3 62.97(6) . 2_656 ?
N5 Mn3 Mn3 113.73(6) . 2_656 ?
O3 Mn3 Mn3 60.52(5) 2_656 2_656 ?
Mn4 Mn3 Mn3 142.58(2) . 2_656 ?
O6 Mn4 O1 97.21(8) . . ?
O6 Mn4 N8 91.41(9) . . ?
O1 Mn4 N8 163.06(9) . . ?
O6 Mn4 N7 164.34(9) . . ?
O1 Mn4 N7 90.79(9) . . ?
N8 Mn4 N7 77.66(10) . . ?
O6 Mn4 O5 97.03(8) . . ?
O1 Mn4 O5 100.06(8) . . ?
N8 Mn4 O5 93.29(9) . . ?
N7 Mn4 O5 94.79(9) . . ?
O6 Mn4 Mn3 32.10(5) . . ?
O1 Mn4 Mn3 129.31(6) . . ?
N8 Mn4 Mn3 60.33(7) . . ?
N7 Mn4 Mn3 137.89(7) . . ?
O5 Mn4 Mn3 90.52(5) . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Mn1 125.91(19) . . ?
C5 N1 Mn1 116.10(18) . . ?
C6 N2 O1 115.5(2) . . ?
C6 N2 Mn1 121.81(19) . . ?
O1 N2 Mn1 120.88(15) . . ?
C8 N3 C12 118.7(3) . . ?
C8 N3 Mn1 123.8(2) . . ?
C12 N3 Mn1 117.46(17) . . ?
C13 N4 O2 117.3(2) . . ?
C13 N4 Mn1 118.82(18) . . ?
O2 N4 Mn1 122.76(16) . . ?
C15 N5 C19 118.5(3) . . ?
C15 N5 Mn3 126.3(2) . . ?
C19 N5 Mn3 111.97(18) . . ?
C20 N6 O3 118.3(2) . . ?
C20 N6 Mn3 122.6(2) . . ?
O3 N6 Mn3 114.35(16) . . ?
C22 N7 C26 119.2(3) . . ?
C22 N7 Mn4 125.6(2) . . ?
C26 N7 Mn4 114.41(19) . . ?
C27 N8 O4 118.9(2) . . ?
C27 N8 Mn4 120.6(2) . . ?
O4 N8 Mn4 120.45(17) . . ?
C34 N10 O5 117.8(2) . 2_656 ?
C34 N10 Mn2 119.16(19) . . ?
O5 N10 Mn2 122.91(16) 2_656 . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 121.5(3) . . ?
N2 C6 C5 113.6(2) . . ?
N2 C6 C7 124.5(3) . . ?
C5 C6 C7 121.8(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 122.5(3) . . ?
N3 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N3 C12 C11 122.0(3) . . ?
N3 C12 C13 116.2(2) . . ?
C11 C12 C13 121.5(3) . . ?
N4 C13 C14 125.0(2) . . ?
N4 C13 C12 113.6(2) . . ?
C14 C13 C12 121.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 121.8(3) . . ?
N5 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N5 C19 C18 122.2(3) . . ?
N5 C19 C20 114.4(3) . . ?
C18 C19 C20 123.4(3) . . ?
N6 C20 C19 113.3(3) . . ?
N6 C20 C21 124.3(3) . . ?
C19 C20 C21 122.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 122.5(3) . . ?
N7 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N7 C26 C25 121.0(3) . . ?
N7 C26 C27 114.6(3) . . ?
C25 C26 C27 124.3(3) . . ?
N8 C27 C26 112.4(3) . . ?
N8 C27 C28 123.8(3) . . ?
C26 C27 C28 123.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 N9 C29B 133.5(4) . . ?
C33 N9 C29A 105.5(5) . . ?
C33 N9 Mn2 115.1(2) . . ?
C29B N9 Mn2 111.4(4) . . ?
C29A N9 Mn2 139.3(4) . . ?
N9 C33 C32B 111.6(4) . . ?
N9 C33 C32A 133.2(5) . . ?
N9 C33 C34 115.9(3) . . ?
C32B C33 C34 132.3(5) . . ?
C32A C33 C34 110.8(5) . . ?
N9 C29A C30A 129.6(8) . . ?
N9 C29A H29A 115.2 . . ?
C30A C29A H29A 115.2 . . ?
C31A C30A C29A 118.8(10) . . ?
C31A C30A H30A 120.6 . . ?
C29A C30A H30A 120.6 . . ?
C30A C31A C32A 117.4(10) . . ?
C30A C31A H31A 121.3 . . ?
C32A C31A H31A 121.3 . . ?
C31A C32A C33 115.0(8) . . ?
C31A C32A H32A 122.5 . . ?
C33 C32A H32A 122.5 . . ?
N9 C29B C30B 112.2(6) . . ?
N9 C29B H29B 123.9 . . ?
C30B C29B H29B 123.9 . . ?
C29B C30B C31B 120.7(8) . . ?
C29B C30B H30B 119.7 . . ?
C31B C30B H30B 119.7 . . ?
C32B C31B C30B 120.4(9) . . ?
C32B C31B H31B 119.8 . . ?
C30B C31B H31B 119.8 . . ?
C31B C32B C33 121.6(8) . . ?
C31B C32B H32B 119.2 . . ?
C33 C32B H32B 119.2 . . ?
N10 C34 C33 114.7(3) . . ?
N10 C34 C35 123.7(3) . . ?
C33 C34 C35 121.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 O1 Mn4 114.18(14) . . ?
N4 O2 Mn2 114.34(15) . . ?
N6 O3 Mn2 117.05(14) . . ?
N6 O3 Mn3 103.58(14) . 2_656 ?
Mn2 O3 Mn3 129.36(9) . 2_656 ?
N8 O4 Mn3 113.44(15) . . ?
N10 O5 Mn4 122.66(15) 2_656 . ?
Mn4 O6 Mn3 115.87(10) . . ?
Mn4 O6 Mn1 117.64(9) . . ?
Mn3 O6 Mn1 121.47(9) . . ?
Mn2 O7 Mn2 98.39(8) 2_656 . ?
Mn2 O7 Mn1 131.41(10) 2_656 . ?
Mn2 O7 Mn1 122.74(9) . . ?
C36 O8 Mn3 123.88(6) . 2_656 ?
C36 O8 Mn3 123.88(6) . . ?
Mn3 O8 Mn3 112.23(13) 2_656 . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O9 H9M 98(4) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 Cl1 O11 110.02(14) . . ?
O13 Cl1 O12 110.21(14) . . ?
O11 Cl1 O12 109.85(15) . . ?
O13 Cl1 O10 109.37(15) . . ?
O11 Cl1 O10 108.39(13) . . ?
O12 Cl1 O10 108.97(12) . . ?
O17 Cl2 O16 111.62(19) . . ?
O17 Cl2 O15 110.40(18) . . ?
O16 Cl2 O15 111.47(19) . . ?
O17 Cl2 O14 107.1(2) . . ?
O16 Cl2 O14 107.63(16) . . ?
O15 Cl2 O14 108.44(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O7 2.0645(17) . ?
Mn1 O6 2.1273(18) . ?
Mn1 N3 2.220(2) . ?
Mn1 N2 2.244(2) . ?
Mn1 N4 2.262(2) . ?
Mn1 N1 2.320(2) . ?
Mn2 O7 1.8668(18) 2_656 ?
Mn2 O7 1.8678(18) . ?
Mn2 O2 1.9401(18) . ?
Mn2 O3 2.0630(19) . ?
Mn2 N10 2.122(2) . ?
Mn2 N9 2.161(3) . ?
Mn2 Mn2 2.8267(8) 2_656 ?
Mn3 O6 1.8462(17) . ?
Mn3 O4 1.916(2) . ?
Mn3 O8 1.9429(15) . ?
Mn3 N6 2.037(2) . ?
Mn3 N5 2.261(2) . ?
Mn3 O3 2.2809(19) 2_656 ?
Mn3 Mn4 3.1256(6) . ?
Mn3 Mn3 3.2259(8) 2_656 ?
Mn4 O6 1.8420(18) . ?
Mn4 O1 1.8852(18) . ?
Mn4 N8 1.989(2) . ?
Mn4 N7 2.053(2) . ?
Mn4 O5 2.0927(19) . ?
N1 C1 1.334(4) . ?
N1 C5 1.348(3) . ?
N2 C6 1.293(3) . ?
N2 O1 1.372(3) . ?
N3 C8 1.339(3) . ?
N3 C12 1.341(4) . ?
N4 C13 1.292(4) . ?
N4 O2 1.365(3) . ?
N5 C15 1.341(3) . ?
N5 C19 1.351(4) . ?
N6 C20 1.293(4) . ?
N6 O3 1.379(3) . ?
N7 C22 1.324(4) . ?
N7 C26 1.359(4) . ?
N8 C27 1.296(4) . ?
N8 O4 1.354(3) . ?
N10 C34 1.296(3) . ?
N10 O5 1.346(3) 2_656 ?
C1 C2 1.373(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.481(4) . ?
C6 C7 1.487(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.485(4) . ?
C13 C14 1.483(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.479(4) . ?
C20 C21 1.481(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.472(4) . ?
C27 C28 1.487(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N9 C33 1.343(4) . ?
N9 C29B 1.362(7) . ?
N9 C29A 1.377(8) . ?
C33 C32B 1.402(7) . ?
C33 C32A 1.424(8) . ?
C33 C34 1.473(4) . ?
C29A C30A 1.398(8) . ?
C29A H29A 0.9300 . ?
C30A C31A 1.392(8) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.394(8) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9300 . ?
C29B C30B 1.392(7) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.402(8) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.384(8) . ?
C31B H31B 0.9300 . ?
C32B H32B 0.9300 . ?
C34 C35 1.485(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O3 Mn3 2.2810(19) 2_656 ?
O5 N10 1.346(3) 2_656 ?
O7 Mn2 1.8667(18) 2_656 ?
O8 C36 1.422(5) . ?
O8 Mn3 1.9429(15) 2_656 ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O9 C37 1.387(7) . ?
O9 H9M 0.932(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Cl1 O13 1.430(2) . ?
Cl1 O11 1.430(2) . ?
Cl1 O12 1.443(2) . ?
Cl1 O10 1.450(2) . ?
Cl2 O17 1.423(3) . ?
Cl2 O16 1.429(3) . ?
Cl2 O15 1.433(3) . ?
Cl2 O14 1.453(3) . ?
